4-(5-fluoropentyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 492354
• 分子式: C18H32FN3O
• 平均质量: 325.4645832
• 单一同位素质量: 325.25294088
• SMILES: C12(N(CCN(C1)CCCCCF)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: FCCCCCN1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C18H32FN3O/c1-3-11-22-13-9-18(8-7-17(22)23)16-21(15-14-20(18)2)12-6-4-5-10-19/h3H,1,4-16H2,2H3
• InChIKey: HDZDGQXKHRHYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoropentyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-fluoropentyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(5-fluoropentyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8102076
• LogD (pH = 7.4): -0.3469222
• Log P: 1.507457
• 摩尔折射率: 93.5229 cm^3
• 极化性: 36.124584 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7